Information card for entry 1552672

Structure parameters

• Formula: C21 H25 O6
• Calculated formula: C21 H25 O6
• SMILES: O.O[C@@H](/C=C/[C@@H]1OC(=O)C2=CC[C@]3([C@]4(O)C(OC[C@@H]4C[C@H]3[C@@]2(C1)C)=C)C)C
• Title of publication: Rearranged Clerodane Diterpenoids from the Stems of Tinospora baenzigeri.
• Authors of publication: Hanthanong, Sujitra; Choodej, Siwattra; Teerawatananond, Thapong; Pudhom, Khanitha
• Journal of publication: Journal of natural products
• Year of publication: 2019
• Journal volume: 82
• Journal issue: 6
• Pages of publication: 1405 - 1411
• a: 6.4985 ± 0.0003 Å
• b: 12.2997 ± 0.0006 Å
• c: 11.3759 ± 0.0006 Å
• α: 90°
• β: 105.409 ± 0.002°
• γ: 90°
• Cell volume: 876.59 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1141
• Residual factor for significantly intense reflections: 0.1091
• Weighted residual factors for significantly intense reflections: 0.3269
• Weighted residual factors for all reflections included in the refinement: 0.337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.575
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No